On The Study Of Partial Qubit Hamiltonian For Efficient Molecular Simulation Using Variational Quantum Eigensolvers

TL;DR

This paper introduces a partial qubit Hamiltonian approach (PHA) that simplifies molecular simulations in quantum chemistry by reducing the number of terms needed, lowering computational costs, and mitigating noise effects in variational quantum eigensolvers.

Contribution

The paper proposes a novel partial Hamiltonian method that extracts key information from the full qubit Hamiltonian to improve efficiency and accuracy in quantum molecular simulations.

Findings

PHA reduces the number of Pauli strings needed for energy estimation.

PHA lowers computational costs for simulating molecules.

PHA helps mitigate noise effects in quantum circuit measurements.

Abstract

Quantum computing is being extensively used in quantum chemistry, especially in simulating simple molecules and evaluating properties like the ground state energy, dipole moment, etc. The transformation of a molecular Hamiltonian from the fermionic space to the qubit space provides us with a series of Pauli strings and the energy calculation involves the evaluation of the expectation values of all these individual strings. This introduces a major bottleneck for applications of VQEs in quantum chemistry. Unlike the fermionic Hamiltonian, the terms in a qubit Hamiltonian are additive and the present paper exploits this property to describe a new approach for extracting information from the partial qubit Hamiltonian of simple molecules to design more efficient variational quantum eigensolvers. In the partial (qubit) Hamiltonian approach (PHA), the qubit Hamiltonian is studied term-by-term to understand their relative contributions to the overall energy and a partial Hamiltonian is constructed with fewer Pauli strings that can resolve the entire Hamiltonian. With PHA, we can simulate molecules at a much lower computational cost with a truncated Hamiltonian. Additionally, the outcomes of the measurements with PHA quench the error due to noise introduced by the quantum circuits. We have also demonstrated the application of PHA as an initialization technique, where the simple partial Hamiltonian can be used to find a suitable initial state for a more complex system. The results of this study have the potential to demonstrate the potential advancement in the field of quantum computing and its implementation in quantum chemistry.